2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C26H35N7O2S — CID 140535029

IUPAC2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESC[C@H](CCc1ncccc1C(N)=O)N1CCC(N(Cc2ccsc2)C(=O)NCc2cncn2C)CC1
InChIInChI=1S/C26H35N7O2S/c1-19(5-6-24-23(25(27)34)4-3-10-29-24)32-11-7-21(8-12-32)33(16-20-9-13-36-17-20)26(35)30-15-22-14-28-18-31(22)2/h3-4,9-10,13-14,17-19,21H,5-8,11-12,15-16H2,1-2H3,(H2,27,34)(H,30,35)/t19-/m1/s1
InChIKeyDPCSGAFNVZWHLK-LJQANCHMSA-N
MW509.68 g/mol
LogP3.17
Rot. Bonds10

About 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 140535029) has the molecular formula C26H35N7O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID140535029
Molecular FormulaC26H35N7O2S
Molecular Weight509.68 g/mol
Exact Mass509.26
IUPAC Name2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESC[C@H](CCc1ncccc1C(N)=O)N1CCC(N(Cc2ccsc2)C(=O)NCc2cncn2C)CC1
InChIInChI=1S/C26H35N7O2S/c1-19(5-6-24-23(25(27)34)4-3-10-29-24)32-11-7-21(8-12-32)33(16-20-9-13-36-17-20)26(35)30-15-22-14-28-18-31(22)2/h3-4,9-10,13-14,17-19,21H,5-8,11-12,15-16H2,1-2H3,(H2,27,34)(H,30,35)/t19-/m1/s1
InChIKeyDPCSGAFNVZWHLK-LJQANCHMSA-N
XLogP3.17
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 140535029) is 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is C[C@H](CCc1ncccc1C(N)=O)N1CCC(N(Cc2ccsc2)C(=O)NCc2cncn2C)CC1.
What is the InChIKey of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is DPCSGAFNVZWHLK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N7O2S/c1-19(5-6-24-23(25(27)34)4-3-10-29-24)32-11-7-21(8-12-32)33(16-20-9-13-36-17-20)26(35)30-15-22-14-28-18-31(22)2/h3-4,9-10,13-14,17-19,21H,5-8,11-12,15-16H2,1-2H3,(H2,27,34)(H,30,35)/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 140535029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).